Subject: Re: diasort: Not enough e- to doubly occupy core | 010209o

From: Schrodinger Technical Support <[email-masked]>
Date: Tue, 13 Feb 2001 08:22:54 -0800 (PST)

Hi Jamal,

When Jaguar uses the special initial guess routines for a transition metal-
containing molecule, it typically tries to obtain closed-shell
configurations for the ligands.  In your scandium complex, scandium's 3
valence electrons are used to make closed-shells for the three ligands, but
then the required +1 charge for the molecule can't be reconciled with the
number of electrons in the ECP.  You can guide the TM initial guess by
using an &atomic section that specifies where the unpaired electron
and formal charge should go, but in this case it's probably easiest to
just use the default initial guess algorithm, iguess=10.

Note that the 'iacc=1' and 'iacscf=1' settings in your input file apply
only to the pseudospectral method, which you have turned off with 'nops=1'. 
You can actually do this optimization with the following &gen section:

&gen
gdftmed=-13
gdftfine=-13
gdftgrad=-13
iacc=1
idft=22111
iguess=10
igeopt=1
molchg=1
multip=2
basis=LACV3P**++
&

On the other hand, if you are trying to obtain the ultimate accuracy in
this calculation, replace 'iacc=1' with 'nops=1'.

Sincerely,

Dale Braden

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On Mon, 12 Feb 2001, Jamal Uddin wrote:

-------- Original Message --------
Subject: CCL:Not enough e- to doubly occupy core
Date: Mon, 12 Feb 2001 12:50:25 -0600 (EST)
From: Jamal Uddin <[email-masked]>
To: [email-masked]

Hello,

In optimizations of cationic transition metal complexes using JAGUAR I
get the following error message: 

 start of program hfig
 initial wavefunction generated automatically from atomic
wavefunctions
 
 ERROR: fatal error -- debug information follows
      diasort: Not enough e- to doubly occupy core

For transition metal, there is an effective core potential which I
used
for the calculation of neutral molecules too but there were no error
message. I would appreciate any suggestion or help. Thanks,

Jamal Uddin